2,5-Dihydro-3-(1-methylethyl)-2,5-dioxo-1H-pyrrole-1-propanoic acid
| Internal ID | 52236f41-d927-454a-97ca-7c607fe897c1 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Maleimides |
| IUPAC Name | 3-(2,5-dioxo-3-propan-2-ylpyrrol-1-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H13NO4/c1-6(2)7-5-8(12)11(10(7)15)4-3-9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14) |
| InChI Key | UWAZSQUZHSRNTR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H13NO4 |
| Molecular Weight | 211.21 g/mol |
| Exact Mass | 211.08445790 g/mol |
| Topological Polar Surface Area (TPSA) | 74.70 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 1175521-35-3 |
| X32ZX6P3ZV |
| 3-(2,5-dioxo-3-propan-2-ylpyrrol-1-yl)propanoic acid |
| 2,5-dihydro-3-(1-methylethyl)-2,5-dioxo-1H-pyrrole-1-propanoic acid |
| RefChem:908814 |
| Farinomalein A |
| UNII-X32ZX6P3ZV |
| 1H-Pyrrole-1-propanoic acid, 2,5-dihydro-3-(1-methylethyl)-2,5-dioxo- |
| orb2695110 |
| CHEMBL1082049 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9413 | 94.13% |
| Caco-2 | + | 0.6637 | 66.37% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7835 | 78.35% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.9342 | 93.42% |
| OATP1B3 inhibitior | + | 0.9325 | 93.25% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7817 | 78.17% |
| BSEP inhibitior | - | 0.9384 | 93.84% |
| P-glycoprotein inhibitior | - | 0.9686 | 96.86% |
| P-glycoprotein substrate | - | 0.9210 | 92.10% |
| CYP3A4 substrate | - | 0.6391 | 63.91% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9139 | 91.39% |
| CYP3A4 inhibition | - | 0.9901 | 99.01% |
| CYP2C9 inhibition | - | 0.9180 | 91.80% |
| CYP2C19 inhibition | - | 0.8429 | 84.29% |
| CYP2D6 inhibition | - | 0.9389 | 93.89% |
| CYP1A2 inhibition | - | 0.8525 | 85.25% |
| CYP2C8 inhibition | - | 0.9901 | 99.01% |
| CYP inhibitory promiscuity | - | 0.9814 | 98.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5668 | 56.68% |
| Eye corrosion | - | 0.9663 | 96.63% |
| Eye irritation | + | 0.5994 | 59.94% |
| Skin irritation | - | 0.7683 | 76.83% |
| Skin corrosion | - | 0.9068 | 90.68% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8319 | 83.19% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8780 | 87.80% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8145 | 81.45% |
| Acute Oral Toxicity (c) | III | 0.6115 | 61.15% |
| Estrogen receptor binding | - | 0.8616 | 86.16% |
| Androgen receptor binding | - | 0.7091 | 70.91% |
| Thyroid receptor binding | - | 0.6962 | 69.62% |
| Glucocorticoid receptor binding | - | 0.5331 | 53.31% |
| Aromatase binding | - | 0.7308 | 73.08% |
| PPAR gamma | - | 0.7926 | 79.26% |
| Honey bee toxicity | - | 0.9682 | 96.82% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.5468 | 54.68% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.64% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.26% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.91% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.63% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.20% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.44% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.10% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 44254797 |
| LOTUS | LTS0154897 |
| wikiData | Q5435335 |